ID: ALA4756872

Max Phase: Preclinical

Molecular Formula: C60H113NNa4O20S3

Molecular Weight: 1268.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCCCCCCCC)CO[C@]1(C(=O)[O-])C[C@H](OS(=O)(=O)[O-])[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])O1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C60H117NO20S3.4Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-75-49-59(4,50-76-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-77-60(58(64)65)47-53(80-83(69,70)71)55(61-52(3)62)57(79-60)56(63)54(81-84(72,73)74)48-78-82(66,67)68;;;;/h53-57,63H,5-51H2,1-4H3,(H,61,62)(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4/t53-,54+,55+,56+,57+,60+;;;;/m0..../s1

Standard InChI Key:  BJFHPPAPSKHEMG-SNJYSJBGSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1268.78

Molecular Weight (Monoisotopic): 1267.7331

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. de Castro S,Ginex T,Vanderlinden E,Laporte M,Stevaert A,Cumella J,Gago F,Camarasa MJ,Luque FJ,Naesens L,Velazquez S.  (2020)  N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction.,  194  [PMID:32220685] [10.1016/j.ejmech.2020.112223]

Source

Source(1):

• Scientific Literature